ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate

C25H29N3O3 — CID 68805653

IUPACethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(COC)nn2c(CC)ccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C25H29N3O3/c1-4-20-13-14-23-25(19-10-8-9-18(15-19)16-26)21(22(17-30-3)27-28(20)23)11-6-7-12-24(29)31-5-2/h8-10,13-15H,4-7,11-12,17H2,1-3H3
InChIKeySKHJRANTINNFTL-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.86
Rot. Bonds10

About ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate

ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 68805653) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
PubChem CID68805653
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(COC)nn2c(CC)ccc2c1-c1cccc(C#N)c1
InChIInChI=1S/C25H29N3O3/c1-4-20-13-14-23-25(19-10-8-9-18(15-19)16-26)21(22(17-30-3)27-28(20)23)11-6-7-12-24(29)31-5-2/h8-10,13-15H,4-7,11-12,17H2,1-3H3
InChIKeySKHJRANTINNFTL-UHFFFAOYSA-N
XLogP4.86
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 68805653) is ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(COC)nn2c(CC)ccc2c1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
The InChIKey is SKHJRANTINNFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-20-13-14-23-25(19-10-8-9-18(15-19)16-26)21(22(17-30-3)27-28(20)23)11-6-7-12-24(29)31-5-2/h8-10,13-15H,4-7,11-12,17H2,1-3H3.
What are the key properties of ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate?
ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 419.53 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 68805653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).